element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 15:25:38 -71.157376 1.563613 BFGS: 1 15:25:38 -71.306165 0.545371 BFGS: 2 15:25:38 -71.344240 0.419675 BFGS: 3 15:25:38 -71.384768 0.329507 BFGS: 4 15:25:38 -71.397505 0.292414 BFGS: 5 15:25:38 -71.409212 0.257284 BFGS: 6 15:25:38 -71.420373 0.214020 BFGS: 7 15:25:38 -71.433292 0.239026 BFGS: 8 15:25:38 -71.443422 0.163182 BFGS: 9 15:25:38 -71.448252 0.116851 BFGS: 10 15:25:39 -71.449864 0.074790 BFGS: 11 15:25:39 -71.450807 0.057990 BFGS: 12 15:25:39 -71.451510 0.039565 BFGS: 13 15:25:39 -71.451851 0.025975 BFGS: 14 15:25:39 -71.451992 0.021615 BFGS: 15 15:25:39 -71.452103 0.021866 BFGS: 16 15:25:39 -71.452238 0.024223 BFGS: 17 15:25:39 -71.452344 0.024477 BFGS: 18 15:25:39 -71.452396 0.022750 BFGS: 19 15:25:39 -71.452426 0.020796 BFGS: 20 15:25:39 -71.452473 0.017798 BFGS: 21 15:25:39 -71.452571 0.022425 BFGS: 22 15:25:39 -71.452729 0.028487 BFGS: 23 15:25:39 -71.452880 0.021770 BFGS: 24 15:25:39 -71.452942 0.007719 BFGS: 25 15:25:39 -71.452950 0.002587 BFGS: 26 15:25:39 -71.452951 0.002559 BFGS: 27 15:25:39 -71.452951 0.002508 BFGS: 28 15:25:39 -71.452952 0.002251 BFGS: 29 15:25:39 -71.452954 0.001724 BFGS: 30 15:25:39 -71.452956 0.001687 BFGS: 31 15:25:39 -71.452958 0.000999 BFGS: 32 15:25:39 -71.452959 0.000283 BFGS: 33 15:25:39 -71.452959 0.000158 BFGS: 34 15:25:39 -71.452959 0.000151 BFGS: 35 15:25:39 -71.452959 0.000148 BFGS: 36 15:25:39 -71.452959 0.000133 BFGS: 37 15:25:40 -71.452959 0.000113 BFGS: 38 15:25:40 -71.452959 0.000093 BFGS: 39 15:25:40 -71.452959 0.000046 BFGS: 40 15:25:40 -71.452959 0.000016 BFGS: 41 15:25:40 -71.452959 0.000002 BFGS: 42 15:25:40 -71.452959 0.000000 BFGS: 43 15:25:40 -71.452959 0.000000 BFGS: 44 15:25:40 -71.452959 0.000000 Minimization converged after 44 steps. Maximum force component: 1.1603014382632884e-09 eV/Angstrom Maximum stress component: 3.054718534559236e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.45439440e-01 4.93193963e-34 8.70354383e-01] [5.45605603e-02 0.00000000e+00 1.29645617e-01] [4.45439440e-01 5.00000000e-01 8.70354383e-01] [5.54560560e-01 5.00000000e-01 1.29645617e-01] [4.41369315e-01 0.00000000e+00 6.53783039e-01] [5.58630685e-01 0.00000000e+00 3.46216961e-01] [9.41369315e-01 5.00000000e-01 6.53783039e-01] [5.86306846e-02 5.00000000e-01 3.46216961e-01] [7.86408689e-01 2.83586529e-34 5.73437703e-02] [2.13591311e-01 0.00000000e+00 9.42656230e-01] [2.86408689e-01 5.00000000e-01 5.73437703e-02] [7.13591311e-01 5.00000000e-01 9.42656230e-01] [2.76166435e-01 1.47958189e-34 5.80479516e-01] [7.23833565e-01 0.00000000e+00 4.19520484e-01] [7.76166435e-01 5.00000000e-01 5.80479516e-01] [2.23833565e-01 5.00000000e-01 4.19520484e-01]] cellpar = Cell([[14.001706549767714, 1.3826137840010595e-18, 0.039157821553473214], [3.8629754847688567e-19, 3.90501524689005, 1.5131036761496616e-18], [0.781305929855987, 2.546433227323297e-18, 6.40006622797749]]) forces = [[-2.02904943e-10 1.36517947e-29 8.67174041e-11] [ 2.02904943e-10 -1.36517947e-29 -8.67174041e-11] [-2.02904943e-10 1.36517947e-29 8.67174041e-11] [ 2.02904943e-10 -1.36517947e-29 -8.67174041e-11] [-1.16030144e-09 8.17054180e-29 5.05315879e-10] [ 1.16030144e-09 -8.17054180e-29 -5.05315879e-10] [-1.16030144e-09 8.17054180e-29 5.05315879e-10] [ 1.16030144e-09 -8.17054180e-29 -5.05315879e-10] [-3.25148714e-10 -3.24604412e-28 -7.58766223e-10] [ 3.25148714e-10 3.24604412e-28 7.58766223e-10] [-3.25148714e-10 -3.24604412e-28 -7.58766223e-10] [ 3.25148714e-10 3.24604412e-28 7.58766223e-10] [ 8.25068902e-10 1.13241518e-28 8.46210185e-11] [-8.25068902e-10 -1.13241518e-28 -8.46210185e-11] [ 8.25068902e-10 1.13241518e-28 8.46210185e-11] [-8.25068902e-10 -1.13241518e-28 -8.46210185e-11]] stress = [ 3.05471853e-11 -2.48940603e-12 6.61015155e-12 -4.80144030e-31 4.76294642e-12 -3.04827152e-30] energy per atom = -4.465809914753745 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0